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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science


Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study

DC Field Value Language Thapa, Ranjit ko Ghosh, Saurabh ko Sinthika, S. ko Kumar, E. Mathan ko Park, Noejung ko 2014-11-21T00:05:33Z - 2014-11-19 ko 2015-01 ko
dc.identifier.citation JOURNAL OF ALLOYS AND COMPOUNDS, v.620, pp.156 - 163 ko
dc.identifier.issn 0925-8388 ko
dc.identifier.uri -
dc.description.abstract Using first principles method we elaborately discuss the magnetic, elastic and optical properties of pure, Zn and O vacant ZnO2. It is found that the electronic structure and band gap of ZnO2 is not sensitive to the active on-site Coulomb interaction term U-d, but found to be depending on the term U-p. The role of orbitals subject to the correlation is thus completely opposite for the case of ZnO2 in respect of ZnO. Interestingly, the Zn vacancy converts ZnO2 as "d(0) magnet''. Indeed, our analysis show that, Zn vacancy transmuted O-2(2) state into O-2(delta+2) state, indicating the partially filled pi* states are the governing reason for the d(0) magnetism. Both HSE06 and PBE0 functional confirm the same. The similar phenomena has been observed for other peroxide materials XO2 (X = Mg, Ca, Sr, Ba) studied here. Our results suggest that this class of materials can be studied further to exploit its potential in spintronic devices. Further the elastic properties have been estimated for pure ZnO2 at different pressures and for Zn and O vacant ZnO2 to know the stability of the system. Zn vacancy in ZnO2 also tunes optical properties, indicating its potential application in other areas. ko
dc.description.statementofresponsibility close -
dc.language 영어 ko
dc.publisher ELSEVIER SCIENCE SA ko
dc.title Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-84907863363 ko
dc.identifier.wosid 000344751800027 ko
dc.type.rims ART ko
dc.description.wostc 0 * 2015-05-06 *
dc.identifier.doi 10.1016/j.jallcom.2014.09.118 ko
dc.identifier.url ko
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